Binding information for 4ngs_ligand_4_6.mol2(FDBF04262)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ngs_ligand_4_6.mol2 | 4ngs | 0.43956 | -6.79 | O=C(NCCC)Nc1ccccc1 | 13 |
Structure and binding mode of 4ngs_ligand_4_6.mol2(FDBF04262)
Important binding residues for 4ngs_ligand_4_6.mol2(FDBF04262)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ngs | ARG463 | -1.82 | -1.76 | -3.58 | 1.41 | -2.17 |
| 4ngs | THR538 | -0.42 | -0.47 | -0.89 | 0.29 | -0.61 |
| 4ngs | PHE546 | -1.60 | -1.06 | -2.66 | 1.20 | -1.46 |
| 4ngs | SER547 | -0.68 | -0.93 | -1.61 | 1.07 | -0.54 |
| 4ngs | GLY548 | -0.70 | -1.62 | -2.32 | 1.24 | -1.09 |
| 4ngs | TYR552 | -0.96 | -0.87 | -1.83 | 1.26 | -0.57 |
| 4ngs | TYR700 | -1.28 | -0.28 | -1.56 | 0.52 | -1.05 |
